[Pw_forum] k points weights

[Sohail Ahmad]

Dear Pw users

In example 01 of version QE-4.2.3
In band.in file k points are given as
?K_POINTS
?28
?? 0.0 0.0 0.0 1.0
?? 0.0 0.0 0.1 1.0
?? 0.0 0.0 0.2 1.0

while
in lab exercise2
day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
in Santa Barbara
http://media.quantum-espresso.org/santa_barbara_2009_07/
36
?? 0.5 0.5 0.5? 1
?? 0.4 0.4 0.4? 2
?? 0.3 0.3 0.3? 3
?? 0.2 0.2 0.2? 4
?? 0.1 0.1 0.1? 5

Now my question is whether i should write weights or the simply serial no. in band.in file
i believe it should be its weitghs then the question is how to claculate

Sohail Ahmad
King Khalid University
Saudi Arbia
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[Axel Kohlmeyer]

On Thu, Jul 26, 2012 at 1:10 PM, Sohail Ahmad <sohailphysics at yahoo.co.in> wrote:
>
> Dear Pw users
>
> In example 01 of version QE-4.2.3
> In band.in file k points are given as
> K_POINTS
> 28
> 0.0 0.0 0.0 1.0
> 0.0 0.0 0.1 1.0
> 0.0 0.0 0.2 1.0
>
> while in lab exercise2 day1 (given by Prof Shobhana Narasimhan on july 20,
> 2009) tutorial held in Santa Barbara
> http://media.quantum-espresso.org/santa_barbara_2009_07/
> 36
> 0.5 0.5 0.5 1
> 0.4 0.4 0.4 2
> 0.3 0.3 0.3 3
> 0.2 0.2 0.2 4
> 0.1 0.1 0.1 5
>
> Now my question is whether i should write weights or the simply serial no.
> in band.in file
> i believe it should be its weitghs then the question is how to claculate

it doesn't matter. for non-selfconsistent
calculations, the weights are ignored.

axel.

>
> Sohail Ahmad
> King Khalid University
> Saudi Arbia
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



--
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Thaneshwor Kaloni]

Message: 1
Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
Subject: [Pw_forum] k points weights
To: Plane Wave <pw_forum at pwscf.org>
Message-ID:
<1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Pw users

In example 01 of version QE-4.2.3
In band.in file k points are given as
?K_POINTS
?28
?? 0.0 0.0 0.0 1.0
?? 0.0 0.0 0.1 1.0
?? 0.0 0.0 0.2 1.0

while
in lab exercise2
day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
in Santa Barbara
http://media.quantum-espresso.org/santa_barbara_2009_07/
36
?? 0.5 0.5 0.5? 1
?? 0.4 0.4 0.4? 2
?? 0.3 0.3 0.3? 3
?? 0.2 0.2 0.2? 4
?? 0.1 0.1 0.1? 5

Now my question is whether i should write weights or the simply serial no.
in band.in file
i believe it should be its weitghs then the question is how to claculate

Sohail Ahmad
King Khalid University
Saudi Arbia
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>the question is how to claculate

use kpoints.x command.

Kaloni
http://cpms.kaust.edu.sa/Pages/People.aspx
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[Davide Tiana]

As remembered in many QE tutorials, weights are meaningless in NSCF
calculations such as band ones.

by the way when required (for instance during optimisation) weights
are simply related to the multiplicity of the points and can be
obtained looking International Cryst tables or Bilbao Cryst server.

Regards
Davide

>
> Message: 1
> Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> From: Sohail Ahmad <sohailphysics at yahoo.co.in>
> Subject: [Pw_forum] k points weights
> To: Plane Wave <pw_forum at pwscf.org>
> Message-ID:
> <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Pw users
>
> In example 01 of version QE-4.2.3
> In band.in file k points are given as
> ?K_POINTS
> ?28
> ?? 0.0 0.0 0.0 1.0
> ?? 0.0 0.0 0.1 1.0
> ?? 0.0 0.0 0.2 1.0
>
> while
> in lab exercise2
> day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
> in Santa Barbara
> http://media.quantum-espresso.org/santa_barbara_2009_07/
> 36
> ?? 0.5 0.5 0.5? 1
> ?? 0.4 0.4 0.4? 2
> ?? 0.3 0.3 0.3? 3
> ?? 0.2 0.2 0.2? 4
> ?? 0.1 0.1 0.1? 5
>
> Now my question is whether i should write weights or the simply serial no.
> in band.in file
> i believe it should be its weitghs then the question is how to claculate
>
> Sohail Ahmad
> King Khalid University
> Saudi Arbia

[Franklin Zhan]

I think k point weight affects the DOS result.
regards,

franklin




> Date: Fri, 27 Jul 2012 09:39:54 +0100
> From: d.tiana at bath.ac.uk
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] k points weights
>
> As remembered in many QE tutorials, weights are meaningless in NSCF
> calculations such as band ones.
>
> by the way when required (for instance during optimisation) weights
> are simply related to the multiplicity of the points and can be
> obtained looking International Cryst tables or Bilbao Cryst server.
>
> Regards
> Davide
>
> >
> > Message: 1
> > Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> > From: Sohail Ahmad <sohailphysics at yahoo.co.in>
> > Subject: [Pw_forum] k points weights
> > To: Plane Wave <pw_forum at pwscf.org>
> > Message-ID:
> > <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Pw users
> >
> > In example 01 of version QE-4.2.3
> > In band.in file k points are given as
> > ?K_POINTS
> > ?28
> > ?? 0.0 0.0 0.0 1.0
> > ?? 0.0 0.0 0.1 1.0
> > ?? 0.0 0.0 0.2 1.0
> >
> > while
> > in lab exercise2
> > day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
> > in Santa Barbara
> > http://media.quantum-espresso.org/santa_barbara_2009_07/
> > 36
> > ?? 0.5 0.5 0.5? 1
> > ?? 0.4 0.4 0.4? 2
> > ?? 0.3 0.3 0.3? 3
> > ?? 0.2 0.2 0.2? 4
> > ?? 0.1 0.1 0.1? 5
> >
> > Now my question is whether i should write weights or the simply serial no.
> > in band.in file
> > i believe it should be its weitghs then the question is how to claculate
> >
> > Sohail Ahmad
> > King Khalid University
> > Saudi Arbia
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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[Franklin Zhan]

I think k point weight affects the DOS result.
regards,

franklin




> Date: Fri, 27 Jul 2012 09:39:54 +0100
> From: d.tiana at bath.ac.uk
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] k points weights
>
> As remembered in many QE tutorials, weights are meaningless in NSCF
> calculations such as band ones.
>
> by the way when required (for instance during optimisation) weights
> are simply related to the multiplicity of the points and can be
> obtained looking International Cryst tables or Bilbao Cryst server.
>
> Regards
> Davide
>
> >
> > Message: 1
> > Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> > From: Sohail Ahmad <sohailphysics at yahoo.co.in>
> > Subject: [Pw_forum] k points weights
> > To: Plane Wave <pw_forum at pwscf.org>
> > Message-ID:
> > <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Pw users
> >
> > In example 01 of version QE-4.2.3
> > In band.in file k points are given as
> > ?K_POINTS
> > ?28
> > ?? 0.0 0.0 0.0 1.0
> > ?? 0.0 0.0 0.1 1.0
> > ?? 0.0 0.0 0.2 1.0
> >
> > while
> > in lab exercise2
> > day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
> > in Santa Barbara
> > http://media.quantum-espresso.org/santa_barbara_2009_07/
> > 36
> > ?? 0.5 0.5 0.5? 1
> > ?? 0.4 0.4 0.4? 2
> > ?? 0.3 0.3 0.3? 3
> > ?? 0.2 0.2 0.2? 4
> > ?? 0.1 0.1 0.1? 5
> >
> > Now my question is whether i should write weights or the simply serial no.
> > in band.in file
> > i believe it should be its weitghs then the question is how to claculate
> >
> > Sohail Ahmad
> > King Khalid University
> > Saudi Arbia
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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[Paolo Giannozzi]

On Jul 27, 2012, at 10:39 , Davide Tiana wrote:

> As remembered in many QE tutorials, weights are meaningless in NSCF
> calculations such as band ones.

yes and no, actually.

'nscf' calculation. The output data is meant to be used in subsequent
calculations performing integrals over the BZ (e.g. dos); symmetry is
applied and occupancies are calculated (using weights among other
things) as for the 'scf' case

'band' calculation. Tthe output data is meant to be used only for
visualization;
symmetry is not applied, occupancies need not to be calculated, weights
are in principle not used. Since the latest release, however, weights
are
used in the 'band' case as well to re-compute occupancies, because there
is a specific case in which data to be exported to another code (not
part of
QE) have to be calculated using 'band' and not 'nscf', for reasons
related
to the way symmetries are handled.

So, in conclusion: while weights in 'band' calculations are in most
cases
meaningless, it is a good idea not to fill them with absurd numbers
(e.g.
all zero or negative or very large) because the code could complain when
calculating occupancies

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone [phone], fax [phone]

[Paolo Giannozzi]

On Jul 27, 2012, at 10:39 , Davide Tiana wrote:

> As remembered in many QE tutorials, weights are meaningless in NSCF
> calculations such as band ones.

yes and no, actually.

'nscf' calculation. The output data is meant to be used in subsequent
calculations performing integrals over the BZ (e.g. dos); symmetry is
applied and occupancies are calculated (using weights among other
things) as for the 'scf' case

'band' calculation. Tthe output data is meant to be used only for
visualization;
symmetry is not applied, occupancies need not to be calculated, weights
are in principle not used. Since the latest release, however, weights
are
used in the 'band' case as well to re-compute occupancies, because there
is a specific case in which data to be exported to another code (not
part of
QE) have to be calculated using 'band' and not 'nscf', for reasons
related
to the way symmetries are handled.

So, in conclusion: while weights in 'band' calculations are in most
cases
meaningless, it is a good idea not to fill them with absurd numbers
(e.g.
all zero or negative or very large) because the code could complain when
calculating occupancies

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone [phone], fax [phone]

[Sohail Ahmad]

Dear Pw users

In example 01 of version QE-4.2.3
In band.in file k points are given as
?K_POINTS
?28
?? 0.0 0.0 0.0 1.0
?? 0.0 0.0 0.1 1.0
?? 0.0 0.0 0.2 1.0

while
in lab exercise2
day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
in Santa Barbara
http://media.quantum-espresso.org/santa_barbara_2009_07/
36
?? 0.5 0.5 0.5? 1
?? 0.4 0.4 0.4? 2
?? 0.3 0.3 0.3? 3
?? 0.2 0.2 0.2? 4
?? 0.1 0.1 0.1? 5

Now my question is whether i should write weights or the simply serial no. in band.in file
i believe it should be its weitghs then the question is how to claculate

Sohail Ahmad
King Khalid University
Saudi Arbia
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[Axel Kohlmeyer]

On Thu, Jul 26, 2012 at 1:10 PM, Sohail Ahmad <sohailphysics at yahoo.co.in> wrote:
>
> Dear Pw users
>
> In example 01 of version QE-4.2.3
> In band.in file k points are given as
> K_POINTS
> 28
> 0.0 0.0 0.0 1.0
> 0.0 0.0 0.1 1.0
> 0.0 0.0 0.2 1.0
>
> while in lab exercise2 day1 (given by Prof Shobhana Narasimhan on july 20,
> 2009) tutorial held in Santa Barbara
> http://media.quantum-espresso.org/santa_barbara_2009_07/
> 36
> 0.5 0.5 0.5 1
> 0.4 0.4 0.4 2
> 0.3 0.3 0.3 3
> 0.2 0.2 0.2 4
> 0.1 0.1 0.1 5
>
> Now my question is whether i should write weights or the simply serial no.
> in band.in file
> i believe it should be its weitghs then the question is how to claculate

it doesn't matter. for non-selfconsistent
calculations, the weights are ignored.

axel.

>
> Sohail Ahmad
> King Khalid University
> Saudi Arbia
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



--
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Thaneshwor Kaloni]

Message: 1
Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
Subject: [Pw_forum] k points weights
To: Plane Wave <pw_forum at pwscf.org>
Message-ID:
<1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Pw users

In example 01 of version QE-4.2.3
In band.in file k points are given as
?K_POINTS
?28
?? 0.0 0.0 0.0 1.0
?? 0.0 0.0 0.1 1.0
?? 0.0 0.0 0.2 1.0

while
in lab exercise2
day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
in Santa Barbara
http://media.quantum-espresso.org/santa_barbara_2009_07/
36
?? 0.5 0.5 0.5? 1
?? 0.4 0.4 0.4? 2
?? 0.3 0.3 0.3? 3
?? 0.2 0.2 0.2? 4
?? 0.1 0.1 0.1? 5

Now my question is whether i should write weights or the simply serial no.
in band.in file
i believe it should be its weitghs then the question is how to claculate

Sohail Ahmad
King Khalid University
Saudi Arbia
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>the question is how to claculate

use kpoints.x command.

Kaloni
http://cpms.kaust.edu.sa/Pages/People.aspx
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[Davide Tiana]

As remembered in many QE tutorials, weights are meaningless in NSCF
calculations such as band ones.

by the way when required (for instance during optimisation) weights
are simply related to the multiplicity of the points and can be
obtained looking International Cryst tables or Bilbao Cryst server.

Regards
Davide

>
> Message: 1
> Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> From: Sohail Ahmad <sohailphysics at yahoo.co.in>
> Subject: [Pw_forum] k points weights
> To: Plane Wave <pw_forum at pwscf.org>
> Message-ID:
> <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Pw users
>
> In example 01 of version QE-4.2.3
> In band.in file k points are given as
> ?K_POINTS
> ?28
> ?? 0.0 0.0 0.0 1.0
> ?? 0.0 0.0 0.1 1.0
> ?? 0.0 0.0 0.2 1.0
>
> while
> in lab exercise2
> day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
> in Santa Barbara
> http://media.quantum-espresso.org/santa_barbara_2009_07/
> 36
> ?? 0.5 0.5 0.5? 1
> ?? 0.4 0.4 0.4? 2
> ?? 0.3 0.3 0.3? 3
> ?? 0.2 0.2 0.2? 4
> ?? 0.1 0.1 0.1? 5
>
> Now my question is whether i should write weights or the simply serial no.
> in band.in file
> i believe it should be its weitghs then the question is how to claculate
>
> Sohail Ahmad
> King Khalid University
> Saudi Arbia